N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide

C26H31ClN2O3 — CID 163949322

IUPACN-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(C2=C(Cl)CC(C(C)=O)c3[nH]c4c(c32)CC[C@H](C(C)(C)O)C4)c1C
InChIInChI=1S/C26H31ClN2O3/c1-13-17(7-6-8-21(13)28-15(3)31)23-20(27)12-19(14(2)30)25-24(23)18-10-9-16(26(4,5)32)11-22(18)29-25/h6-8,16,19,29,32H,9-12H2,1-5H3,(H,28,31)/t16-,19?/m0/s1
InChIKeyRXYCSAIQDVKZDI-UCFFOFKASA-N
MW455.00 g/mol
LogP5.23
Rot. Bonds4

About N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide

N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide (PubChem CID 163949322) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide
PubChem CID163949322
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC NameN-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(C2=C(Cl)CC(C(C)=O)c3[nH]c4c(c32)CC[C@H](C(C)(C)O)C4)c1C
InChIInChI=1S/C26H31ClN2O3/c1-13-17(7-6-8-21(13)28-15(3)31)23-20(27)12-19(14(2)30)25-24(23)18-10-9-16(26(4,5)32)11-22(18)29-25/h6-8,16,19,29,32H,9-12H2,1-5H3,(H,28,31)/t16-,19?/m0/s1
InChIKeyRXYCSAIQDVKZDI-UCFFOFKASA-N
XLogP5.23
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide?
The IUPAC name of N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide (CID 163949322) is N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide?
The canonical SMILES for N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(C2=C(Cl)CC(C(C)=O)c3[nH]c4c(c32)CC[C@H](C(C)(C)O)C4)c1C.
What is the InChIKey of N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide?
The InChIKey is RXYCSAIQDVKZDI-UCFFOFKASA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-13-17(7-6-8-21(13)28-15(3)31)23-20(27)12-19(14(2)30)25-24(23)18-10-9-16(26(4,5)32)11-22(18)29-25/h6-8,16,19,29,32H,9-12H2,1-5H3,(H,28,31)/t16-,19?/m0/s1.
What are the key properties of N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide?
N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide has a molecular weight of 455.00 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide is sourced from PubChem (CID 163949322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).